Molecule card · MolClass #16223

3119623

3119623: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16223
InChIKey: PIZVTCKMFWBBRS-UHFFFAOYSA-N
Canonical SMILES: Cc4cc(C)n1c(nnc1SC3CCCCC3(NS(=O)(=O)c2ccccc2))n4
Standard InChI: InChI=1S/C19H23N5O2S2/c1-13-12-14(2)24-18(20-13)21-22-19(24)27-17-11-7-6-10-16(17)23-28(25,26)15-8-4-3-5-9-15/h3-5,8-9,12,16-17,23H,6-7,10-11H2,1-2H3
Stored Murcko scaffold: n1nc(SC2CCCCC2NSc3ccccc3)n4cccnc14

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.924; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3119623